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Computationally docked structures of congeneric ligands similar to BDBM14681. This Compound is an exact match to PDB HET ID 299 in crystal structure 1O4E, and this crystal structure was used to guide the docking calculations.
Protein 1O4E
Reference 299, BDBM14681
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14681 1O4E-results_14681.mol2 3.8148 500000
BDBM14688 1O4E-results_14688.mol2 3.4210 1200000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 299 from the 1O4E is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.